e-Pharmacophores: Energetically optimized structure-based pharmacophores for use in rapid in silico screening

A novel approach for generating structure-based pharmacophores that unites the speed of pharmacophore screening with the energetic binding terms from Glide XP.

The Advantage of e-Pharmacophores

Ligand-based pharmacophore modeling and structure-based protein-ligand docking are both recognized as integral parts of drug discovery, each method offering particular strengths. Ligand-based technologies, such as 3D-pharmacophore modeling, are fast and thus useful for quickly screening large compound databases. On the other hand, structure-based approaches can yield more diverse actives and lead to important target insights, but can be time-consuming. The e-Pharmacophores method achieves the advantages of both ligand- and structure-based approaches by generating energetically optimized, structure-based pharmacophores that can be used to rapidly screen millions of compounds.

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Phase: A high-performance program for ligand-based drug design.